Parallelized Montecarlo questions and bugs (&TMC)

[Daniele Passerone]

Dear developers

I am trying to run a Monte Carlo run using a classical potential, 
exploiting the parallelism for a parallel tempering simulation (cp2k 4.0, 
svn:16643)
However I have some questions about this section of the code (&TMC ... &END 
section in the input file).

1) The present version allows to print the coordinates of each replica at 
each step. This makes no sense for a classical run: how is it possible to 
reduce the number of configurations printed (say: every 1000 steps?). 
 INFO_OUT_STEP_SIZE 100 acts only on the output file, and not on the 
trajectory and on the files worker.

2) There is a bug in the printing of the trajectories: the xyz files have a 
three line header (instead of two) because a number is shifted to the third 
line (by the way, what is the meaning of these numbers in the header?)

3) What is the correct input in order to be sure that one replica of the 
parallel tempering (16 replicas) is run on a single core when running on 16 
cores?


Thank you very much in advance for any help.
Daniele Passerone

This is my input section (attached is the full input file and a coordinate 
file + a parameter file for the potential)

&TMC

  INFO_OUT_STEP_SIZE 100

  ENERGY_FILE_NAME ag_cluster.inp

  RND_DETERMINISTIC 42

  PRINT_COORDS .TRUE.

  GROUP_CC_SIZE 0

  GROUP_ENERGY_NR 16

  GROUP_ENERGY_SIZE 1

  GROUP_ANLYSIS_NR 1

  NUM_MC_ELEM 1000

  NR_TEMPERATURE 16

  TEMPERATURE 10 70

  PRESSURE 0.00

  ESIMATE_ACC_PROB .TRUE.       

  RESTART_OUT 0

  NUM_MV_ELEM_IN_CELL 0  

  PRINT_ONLY_ACC .FALSE.

  &MOVE_TYPE      ATOM_TRANS

    SIZE          0.02

    PROB          9

  &END

  &MOVE_TYPE      PT_SWAP

    PROB          1

  &END

 &END TMC
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